Machine learned interatomic interaction potentials have enabled efficient and accurate molecular simulations of closed systems. However, external fields, which can greatly change the chemical structure and/or reactivity, have been seldom included in curren ...
In recent years, we have been witnessing a paradigm shift in computational materials science. In fact, traditional methods, mostly developed in the second half of the XXth century, are being complemented, extended, and sometimes even completely replaced by ...
Cavity quantum electrodynamics (QED) manipulates the coupling of light with matter, and allows several emitters to couple coherently with one light mode1. However, even in a many-body system, the light–matter coupling mechanism has so far been restricted t ...
The accurate representation of multidimensional potential energy surfaces is a necessary requirement for realistic computer simulations of molecular systems. The continued increase in computer power accompanied by advances in correlated electronic structur ...
A simple extension of the minimal left-right symmetric supersymmetric grand unified theory model is constructed by adding two pairs of superfields. This naturally violates the partial Yukawa unification predicted by the minimal model. After including super ...
This paper addresses the problem of consistent energy-based coupling of atomistic and continuum models of materials, limited to zero-temperature statics of simple crystals. It has been widely recognized that the most practical coupled methods exhibit large ...
Molecular dynamics simulations of collision cascades in pure tungsten are performed to assess the primary damage due to irradiation. For short-range interaction the universal potential is used [J.F. Ziegler, J.P. Biersack, U. Littmark, The Stopping and Ran ...
